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All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-190.464004
Energy at 298.15K-190.474333
Nuclear repulsion energy136.909540
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3536 3406 0.07      
2 A 3107 2992 2.96      
3 A 3060 2947 4.70      
4 A 2979 2869 128.41      
5 A 1551 1494 1.66      
6 A 1512 1456 1.15      
7 A 1482 1428 0.08      
8 A 1441 1388 0.05      
9 A 1262 1215 11.72      
10 A 1147 1104 1.30      
11 A 1134 1092 0.08      
12 A 939 904 12.96      
13 A 726 699 157.80      
14 A 338 326 9.86      
15 A 294 283 0.51      
16 A 183 176 0.30      
17 B 3554 3423 1.56      
18 B 3107 2992 55.82      
19 B 3061 2948 75.22      
20 B 2964 2855 11.02      
21 B 1517 1461 12.56      
22 B 1475 1420 17.33      
23 B 1458 1404 0.94      
24 B 1427 1374 0.64      
25 B 1172 1128 5.28      
26 B 1129 1087 13.99      
27 B 1025 987 0.09      
28 B 743 716 37.44      
29 B 506 488 3.04      
30 B 217 209 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 24022.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 23136.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-311G**
ABC
0.50242 0.18483 0.15271

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.688 -0.676
N2 0.159 -0.688 -0.676
C3 0.159 1.448 0.525
C4 -0.159 -1.448 0.525
H5 -1.141 0.775 -0.908
H6 1.141 -0.775 -0.908
H7 -0.124 2.490 0.350
H8 -0.339 1.111 1.448
H9 1.240 1.426 0.694
H10 0.124 -2.490 0.350
H11 0.339 -1.111 1.448
H12 -1.240 -1.426 0.694

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41261.45662.45131.01291.97022.07432.17362.09253.35222.82802.7418
N21.41262.45131.45661.97021.01293.35222.82802.74182.07432.17362.0925
C31.45662.45132.91422.04822.82121.09351.10141.09503.94282.72683.2008
C42.45131.45662.91422.82122.04823.94282.72683.20081.09351.10141.0950
H51.01291.97022.04822.82122.75792.35812.51132.94273.72053.36062.7235
H61.97021.01292.82122.04822.75793.72053.36062.72352.35812.51132.9427
H72.07433.35221.09353.94282.35813.72051.77591.76424.98693.79324.0865
H82.17362.82801.10142.72682.51133.36061.77591.77743.79322.32282.7956
H92.09252.74181.09503.20082.94272.72351.76421.77744.08652.79563.7790
H103.35222.07433.94281.09353.72052.35814.98693.79324.08651.77591.7642
H112.82802.17362.72681.10143.36062.51133.79322.32282.79561.77591.7774
H122.74182.09253.20081.09502.72352.94274.08652.79563.77901.76421.7774

picture of dimethyl hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 117.371 N1 N2 H6 107.501
N1 C3 H7 108.020 N1 C3 H8 115.665
N1 C3 H9 109.376 N2 N1 C3 117.371
N2 N1 H5 107.501 N2 C4 H10 108.020
N2 C4 H11 115.665 N2 C4 H12 109.376
C3 N1 H5 110.793 C4 N2 H6 110.793
H7 C3 H8 108.014 H7 C3 H9 107.435
H8 C3 H9 108.038 H10 C4 H11 108.014
H10 C4 H12 107.435 H11 C4 H12 108.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.331      
2 N -0.331      
3 C -0.223      
4 C -0.223      
5 H 0.211      
6 H 0.211      
7 H 0.122      
8 H 0.103      
9 H 0.118      
10 H 0.122      
11 H 0.103      
12 H 0.118      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.454 1.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.829 -1.762 0.000
y -1.762 -25.751 0.000
z 0.000 0.000 -29.428
Traceless
 xyz
x 3.761 -1.762 0.000
y -1.762 0.878 0.000
z 0.000 0.000 -4.638
Polar
3z2-r2-9.277
x2-y21.922
xy-1.762
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.424 -0.171 0.000
y -0.171 6.940 0.000
z 0.000 0.000 5.526


<r2> (average value of r2) Å2
<r2> 91.749
(<r2>)1/2 9.579